GENERAL INFO

Title: 000099503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63443
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -613.911247874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7712 -1.7514 0.0000 1.9137

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8944 -77.1087 -94.1196 -8.7018 -0.0001 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -613.911247568 Eh
Zero-point correction 0.194333 Eh
Thermal correction to Energy 0.205252 Eh
Thermal correction to Enthalpy 0.206196 Eh
Thermal correction to Gibbs Free Energy 0.157940 Eh
Sum of electronic and zero-point Energies -613.716915 Eh
Sum of electronic and thermal Energies -613.705996 Eh
Sum of electronic and thermal Enthalpies -613.705052 Eh
Sum of electronic and thermal Free Energies -613.753308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7620 1.7555 0.0000 1.9137

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0871 -76.9976 -94.1196 8.6373 0.0001 0.0003

Report data Creative Commons License
This HTML file Creative Commons License